Information card for entry 7019696

Structure parameters

• Chemical name: 2-(1,2,3,4-(tetramethyl)imidazol-3-ium-2-yl)- 1,1,3,3-tetra(trifluoromethyl)-propan-2-ide
• Formula: C14 H12 F12 N2
• Calculated formula: C14 H12 F12 N2
• SMILES: c1(C(=C(C(F)(F)F)C(F)(F)F)[C-](C(F)(F)F)C(F)(F)F)n(c(c(C)[n+]1C)C)C
• Title of publication: Synthesis and reactivity of electron poor allenes: formation of completely organic frustrated Lewis pairs.
• Authors of publication: Palomas, David; Holle, Sigrid; Inés, Blanca; Bruns, Hans; Goddard, Richard; Alcarazo, Manuel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 30
• Pages of publication: 9073 - 9082
• a: 14.0303 ± 0.0008 Å
• b: 8.079 ± 0.0008 Å
• c: 15.6424 ± 0.0012 Å
• α: 90°
• β: 111.802 ± 0.004°
• γ: 90°
• Cell volume: 1646.3 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No